Split torch.Tensor and metatensor bindings #4
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kvhuguenin
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Dec 5, 2023
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I liked most of the changes. Since meshlode.lib.System is (for now) one of the user-facing functions, I have now tried to homogenize the UI a little by importing directly from meshlode import System. Apart from one potential bug that I comment on below, the code looks fine to me.
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When I run this file, I see that the sign of the obtained energies is different for the torch and metatensor versions. This should probably be consistent.
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As we discussed the last time: I split the
MeshPotentialinto one class that returns a list of torch Tensors and now lives incalculators. Also there is another one (with the same name) that lives inmetatensor. Let me know is you agree on this structure?I also refactored the docs a bit and moved the
FourierSpaceConvolutionandMeshInterpolatorandSystemclass into alibfolder.TODOs